1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one

C20H23BrN2O4S — CID 25163900

IUPAC1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
SMILESCc1ccccc1OCCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H23BrN2O4S/c1-16-4-2-3-5-19(16)27-15-10-20(24)22-11-13-23(14-12-22)28(25,26)18-8-6-17(21)7-9-18/h2-9H,10-15H2,1H3
InChIKeyPPMXFPLGWOCWBF-UHFFFAOYSA-N
MW467.39 g/mol
LogP3.06
Rot. Bonds6

About 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one

1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one (PubChem CID 25163900) has the molecular formula C20H23BrN2O4S and a molecular weight of 467.39 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
PubChem CID25163900
Molecular FormulaC20H23BrN2O4S
Molecular Weight467.39 g/mol
Exact Mass466.06
IUPAC Name1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
SMILESCc1ccccc1OCCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H23BrN2O4S/c1-16-4-2-3-5-19(16)27-15-10-20(24)22-11-13-23(14-12-22)28(25,26)18-8-6-17(21)7-9-18/h2-9H,10-15H2,1H3
InChIKeyPPMXFPLGWOCWBF-UHFFFAOYSA-N
XLogP3.06
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2712998
1-[4-(4-Bromobenzenesulfonyl)piperazin-1-YL]-2-phenoxyethan-1-one
CID 4207023
3-(2,5-Dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 7921207
1-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 9496035
1-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 16229359
3-(2,5-Dimethylphenoxy)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 24978752
3-(2-Methylphenoxy)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 25163222
1-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 8838555
(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 26867530
(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 26867544
1-[4-(3,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 4795384
1-[4-(4-Ethoxyphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 24982372

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one?
The IUPAC name of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one (CID 25163900) is 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one is Cc1ccccc1OCCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one?
The InChIKey is PPMXFPLGWOCWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4S/c1-16-4-2-3-5-19(16)27-15-10-20(24)22-11-13-23(14-12-22)28(25,26)18-8-6-17(21)7-9-18/h2-9H,10-15H2,1H3.
What are the key properties of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one?
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one has a molecular weight of 467.39 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one is sourced from PubChem (CID 25163900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).